tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C27H44BN5O5 — CID 99867265

About tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 99867265) has the molecular formula C27H44BN5O5 and a molecular weight of 529.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 99867265
• Molecular Formula: C27H44BN5O5
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.34
• IUPAC Name: tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1
• InChI: InChI=1S/C27H44BN5O5/c1-18(31-24(35)36-25(2,3)4)22(34)32-13-9-10-19(16-32)17-33(21-11-12-21)23-29-14-20(15-30-23)28-37-26(5,6)27(7,8)38-28/h14-15,18-19,21H,9-13,16-17H2,1-8H3,(H,31,35)/t18-,19+/m1/s1
• InChIKey: JVWMKMSTQJEIQY-MOPGFXCFSA-N
• XLogP: 2.90
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 99867265) is tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1.

What is the InChIKey of tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is JVWMKMSTQJEIQY-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H44BN5O5/c1-18(31-24(35)36-25(2,3)4)22(34)32-13-9-10-19(16-32)17-33(21-11-12-21)23-29-14-20(15-30-23)28-37-26(5,6)27(7,8)38-28/h14-15,18-19,21H,9-13,16-17H2,1-8H3,(H,31,35)/t18-,19+/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 529.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(3R)-3-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 99867265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).